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CAS 1072951-91-7 3-[(4-Chloro-3-methylphenoxy)methyl]phenylboronic acid molecular structure lightbox
CAS RN: 1072951-91-7

3-[(4-Chloro-3-methylphenoxy)methyl]phenylboronic acid

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Batchno.20250526 1g / 5g / 25g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS1072951-91-7
  • Purity/Analytical Methods: >99.0%
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1072951-91-7 / [3-[(4-chloro-3-methylphenoxy)methyl]phenyl]boronic acid

B-(3-((4-Chloro-3-methylphenoxy)methyl)phenyl)boronic acid | B-[3-[(4-Chloro-3-methylphenoxy)methyl]phenyl]boronic acid | RefChem:320538

Standard CAS: 1072951-91-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072951-91-7
Multi CAS
No
Molecular Formula
C14H14BClO3
Molecular Weight
276.520000
Exact Mass
276.072452
SMILES
B(C1=CC(=CC=C1)COC2=CC(=C(C=C2)Cl)C)(O)O
InChI
InChI=1S/C14H14BClO3/c1-10-7-13(5-6-14(10)16)19-9-11-3-2-4-12(8-11)15(17)18/h2-8,17-18H,9H2,1H3
InChIKey
MLTCJWUQGYLPLF-UHFFFAOYSA-N
Synonyms
B-(3-((4-Chloro-3-methylphenoxy)methyl)phenyl)boronic acid B-[3-[(4-Chloro-3-methylphenoxy)methyl]phenyl]boronic acid RefChem:320538 3-[(4-Chloro-3-methylphenoxy)methyl]phenylboronic acid MFCD09265140

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.79
TPSA
49.69

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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